GENERAL INFO

Title: 000181663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -724.213035875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3775 3.1824 -1.1489 3.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3942 -73.4013 -87.8432 7.0407 5.7404 -0.3121

JOB |

Energies

Energy Value Units
SCF Done: -724.213024976 Eh
Zero-point correction 0.178571 Eh
Thermal correction to Energy 0.192672 Eh
Thermal correction to Enthalpy 0.193616 Eh
Thermal correction to Gibbs Free Energy 0.135068 Eh
Sum of electronic and zero-point Energies -724.034454 Eh
Sum of electronic and thermal Energies -724.020353 Eh
Sum of electronic and thermal Enthalpies -724.019409 Eh
Sum of electronic and thermal Free Energies -724.077957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4257 3.0836 1.3784 3.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1858 -73.8375 -87.7789 -7.5951 5.1888 1.2834

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